(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate

C14H14N4O4S2 — CID 19884145

IUPAC(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(S)CC1c1ncns1
InChIInChI=1S/C14H14N4O4S2/c19-14(22-7-9-1-3-10(4-2-9)18(20)21)17-6-11(23)5-12(17)13-15-8-16-24-13/h1-4,8,11-12,23H,5-7H2
InChIKeyMWIXLNAZSDJTQH-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.83
Rot. Bonds4

About (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 19884145) has the molecular formula C14H14N4O4S2 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID19884145
Molecular FormulaC14H14N4O4S2
Molecular Weight366.42 g/mol
Exact Mass366.05
IUPAC Name(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(S)CC1c1ncns1
InChIInChI=1S/C14H14N4O4S2/c19-14(22-7-9-1-3-10(4-2-9)18(20)21)17-6-11(23)5-12(17)13-15-8-16-24-13/h1-4,8,11-12,23H,5-7H2
InChIKeyMWIXLNAZSDJTQH-UHFFFAOYSA-N
XLogP2.83
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,4S)-4-sulfanyl-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 57119996
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-sulfanylpyrrolidine-1-carboxylate
CID 13324681
(4-nitrophenyl)methyl (2S,4S)-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,2,4-triazol-3-yl]-4-sulfanylpyrrolidine-1-carboxylate
CID 139695084
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919
(4-nitrophenyl)methyl (2S,4S)-2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 18647676
(4-nitrophenyl)methyl (4S)-2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 24744264
(4-nitrophenyl)methyl (2S,4S)-2-[(2-amino-2-oxoethyl)sulfanylmethyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 10833979
(4-nitrophenyl)methyl (2R,5S)-2,5-dimethyl-4-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 86751994
(4-nitrophenyl)methyl 2-[(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidin-2-yl]thiomorpholine-4-carboxylate
CID 10745495
(4-nitrophenyl)methyl (2S,4S)-2-[4-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 86753699

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate (CID 19884145) is (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)N1CC(S)CC1c1ncns1.
What is the InChIKey of (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is MWIXLNAZSDJTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S2/c19-14(22-7-9-1-3-10(4-2-9)18(20)21)17-6-11(23)5-12(17)13-15-8-16-24-13/h1-4,8,11-12,23H,5-7H2.
What are the key properties of (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-sulfanyl-2-(1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 19884145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).